PRD_002254
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C31 | doub | 1.39Å | 1.43Å | Aromatic |
| C24 | C23 | sing | 1.36Å | 1.36Å | Aromatic |
| C31 | C30 | sing | 1.36Å | 1.37Å | Aromatic |
| C23 | C25 | doub | 1.40Å | 1.42Å | Aromatic |
| C30 | C29 | sing | 1.51Å | 1.52Å | |
| C30 | C27 | doub | 1.40Å | 1.44Å | Aromatic |
| C25 | C27 | sing | 1.42Å | 1.42Å | Aromatic |
| C25 | C33 | sing | 1.41Å | 1.42Å | Aromatic |
| C29 | N4 | sing | 1.47Å | 1.50Å | |
| C27 | C26 | sing | 1.41Å | 1.42Å | Aromatic |
| C33 | C32 | doub | 1.36Å | 1.37Å | Aromatic |
| N4 | C20 | sing | 1.35Å | 1.42Å | |
| C26 | C28 | doub | 1.36Å | 1.37Å | Aromatic |
| C32 | C28 | sing | 1.39Å | 1.42Å | Aromatic |
| C22 | O4 | sing | 1.43Å | 1.42Å | |
| C20 | C19 | sing | 1.51Å | 1.59Å | |
| C20 | O5 | doub | 1.21Å | 1.21Å | |
| O4 | C21 | sing | 1.43Å | 1.42Å | |
| C19 | C21 | sing | 1.53Å | 1.58Å | |
| C19 | N3 | sing | 1.46Å | 1.45Å | |
| O2 | C18 | doub | 1.21Å | 1.22Å | |
| C18 | N3 | sing | 1.35Å | 1.39Å | |
| C18 | C10 | sing | 1.51Å | 1.55Å | |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.55Å | |
| C3 | C2 | sing | 1.53Å | 1.59Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C17 | N1 | sing | 1.47Å | 1.48Å | |
| C10 | C11 | sing | 1.53Å | 1.60Å | |
| C10 | N2 | sing | 1.46Å | 1.50Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.58Å | |
| N2 | C1 | sing | 1.35Å | 1.47Å | |
| C1 | O1 | doub | 1.21Å | 1.21Å | |
| C1 | C2 | sing | 1.51Å | 1.57Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C12 | sing | 1.35Å | 1.44Å | |
| N1 | C13 | sing | 1.47Å | 1.50Å | |
| C12 | O3 | doub | 1.21Å | 1.21Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H33 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C32 | H39 | sing | 1.08Å | 1.08Å | |
| C33 | H40 | sing | 1.08Å | 1.08Å | |
| C28 | H34 | sing | 1.08Å | 1.08Å | |
| C23 | H31 | sing | 1.08Å | 1.08Å | |
| C24 | H32 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N3 | H30 | sing | 0.97Å | 1.00Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| N4 | H35 | sing | 0.97Å | 1.00Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | H37 | sing | 1.09Å | 1.10Å | |
| C31 | H38 | sing | 1.08Å | 1.08Å | |
| N2 | H23 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C24 | C23 | 119.9° | 121.0° |
| C24 | C31 | C30 | 120.4° | 121.0° |
| C31 | C24 | H32 | 120.1° | 119.5° |
| C24 | C31 | H38 | 119.8° | 119.5° |
| C24 | C23 | C25 | 121.5° | 119.6° |
| C24 | C23 | H31 | 119.2° | 120.2° |
| C23 | C24 | H32 | 120.1° | 119.5° |
| C31 | C30 | C29 | 119.4° | 120.2° |
| C31 | C30 | C27 | 120.5° | 119.6° |
| C30 | C31 | H38 | 119.8° | 119.5° |
| C23 | C25 | C27 | 118.9° | 119.3° |
| C23 | C25 | C33 | 122.3° | 121.3° |
| C25 | C23 | H31 | 119.2° | 120.2° |
| C29 | C30 | C27 | 120.2° | 120.2° |
| C30 | C29 | N4 | 117.8° | 109.5° |
| C30 | C29 | H36 | 107.3° | 109.5° |
| C30 | C29 | H37 | 107.4° | 109.5° |
| C30 | C27 | C25 | 118.8° | 119.4° |
| C30 | C27 | C26 | 124.0° | 121.3° |
| C27 | C25 | C33 | 118.7° | 119.4° |
| C25 | C27 | C26 | 117.2° | 119.3° |
| C25 | C33 | C32 | 122.4° | 119.6° |
| C25 | C33 | H40 | 118.8° | 120.2° |
| C29 | N4 | C20 | 120.0° | 120.0° |
| C29 | N4 | H35 | 120.0° | 119.9° |
| N4 | C29 | H36 | 107.3° | 109.4° |
| N4 | C29 | H37 | 107.4° | 109.4° |
| C27 | C26 | C28 | 123.3° | 119.7° |
| C27 | C26 | H33 | 118.4° | 120.2° |
| C33 | C32 | C28 | 119.3° | 121.0° |
| C33 | C32 | H39 | 120.4° | 119.5° |
| C32 | C33 | H40 | 118.8° | 120.2° |
| N4 | C20 | C19 | 117.7° | 120.0° |
| N4 | C20 | O5 | 121.0° | 120.0° |
| C20 | N4 | H35 | 120.0° | 120.1° |
| C26 | C28 | C32 | 119.1° | 121.0° |
| C28 | C26 | H33 | 118.4° | 120.2° |
| C26 | C28 | H34 | 120.4° | 119.5° |
| C28 | C32 | H39 | 120.4° | 119.5° |
| C32 | C28 | H34 | 120.4° | 119.5° |
| C22 | O4 | C21 | 115.4° | 114.0° |
| O4 | C22 | H27 | 109.5° | 109.5° |
| O4 | C22 | H28 | 109.4° | 109.4° |
| O4 | C22 | H29 | 109.4° | 109.5° |
| C19 | C20 | O5 | 121.3° | 120.0° |
| C20 | C19 | C21 | 106.5° | 109.4° |
| C20 | C19 | N3 | 110.8° | 109.5° |
| C20 | C19 | H24 | 110.6° | 109.5° |
| O4 | C21 | C19 | 109.3° | 109.5° |
| O4 | C21 | H25 | 109.5° | 109.5° |
| O4 | C21 | H26 | 109.6° | 109.5° |
| C21 | C19 | N3 | 105.2° | 109.5° |
| C19 | C21 | H25 | 109.6° | 109.5° |
| C19 | C21 | H26 | 109.5° | 109.5° |
| C21 | C19 | H24 | 110.8° | 109.5° |
| C19 | N3 | C18 | 118.4° | 120.0° |
| C19 | N3 | H30 | 120.8° | 120.0° |
| N3 | C19 | H24 | 112.7° | 109.5° |
| O2 | C18 | N3 | 124.8° | 120.0° |
| O2 | C18 | C10 | 120.3° | 120.0° |
| N3 | C18 | C10 | 115.0° | 120.0° |
| C18 | N3 | H30 | 120.8° | 120.1° |
| C18 | C10 | C11 | 104.8° | 109.5° |
| C18 | C10 | N2 | 114.7° | 109.5° |
| C18 | C10 | H10 | 107.4° | 109.4° |
| C8 | C9 | C4 | 122.5° | 120.0° |
| C9 | C8 | C7 | 120.9° | 120.0° |
| C9 | C8 | H8 | 119.5° | 120.0° |
| C8 | C9 | H9 | 118.7° | 120.1° |
| C9 | C4 | C3 | 124.1° | 120.0° |
| C9 | C4 | C5 | 114.8° | 120.0° |
| C4 | C9 | H9 | 118.7° | 120.0° |
| C8 | C7 | C6 | 117.6° | 120.0° |
| C8 | C7 | H7 | 121.2° | 120.0° |
| C7 | C8 | H8 | 119.5° | 120.0° |
| C4 | C3 | C2 | 118.8° | 109.5° |
| C3 | C4 | C5 | 121.1° | 120.0° |
| C4 | C3 | H3 | 107.1° | 109.4° |
| C4 | C3 | H4 | 107.1° | 109.5° |
| C3 | C2 | C1 | 117.9° | 109.5° |
| C3 | C2 | H1 | 107.3° | 109.5° |
| C3 | C2 | H2 | 107.3° | 109.5° |
| C2 | C3 | H3 | 107.1° | 109.5° |
| C2 | C3 | H4 | 107.1° | 109.5° |
| C17 | C16 | C15 | 112.8° | 109.3° |
| C16 | C17 | N1 | 115.0° | 108.9° |
| C17 | C16 | H19 | 108.7° | 109.5° |
| C17 | C16 | H20 | 108.6° | 109.5° |
| C16 | C17 | H21 | 108.1° | 109.6° |
| C16 | C17 | H22 | 108.0° | 109.6° |
| C16 | C15 | C14 | 108.9° | 109.5° |
| C16 | C15 | H17 | 109.6° | 109.5° |
| C16 | C15 | H18 | 109.6° | 109.4° |
| C15 | C16 | H19 | 108.6° | 109.5° |
| C15 | C16 | H20 | 108.6° | 109.5° |
| C17 | N1 | C12 | 127.0° | 120.7° |
| C17 | N1 | C13 | 111.6° | 118.5° |
| N1 | C17 | H21 | 108.1° | 109.5° |
| N1 | C17 | H22 | 108.0° | 109.5° |
| C11 | C10 | N2 | 114.6° | 109.5° |
| C10 | C11 | C12 | 120.0° | 109.5° |
| C11 | C10 | H10 | 106.8° | 109.5° |
| C10 | C11 | H11 | 106.8° | 109.4° |
| C10 | C11 | H12 | 106.8° | 109.5° |
| C10 | N2 | C1 | 125.9° | 120.0° |
| N2 | C10 | H10 | 108.0° | 109.5° |
| C10 | N2 | H23 | 117.0° | 120.0° |
| C4 | C5 | C6 | 123.2° | 120.0° |
| C4 | C5 | H5 | 118.4° | 120.0° |
| C11 | C12 | N1 | 120.9° | 120.0° |
| C11 | C12 | O3 | 119.7° | 120.0° |
| C12 | C11 | H11 | 106.8° | 109.4° |
| C12 | C11 | H12 | 106.8° | 109.5° |
| N2 | C1 | O1 | 119.5° | 120.0° |
| N2 | C1 | C2 | 123.4° | 120.0° |
| C1 | N2 | H23 | 117.1° | 120.0° |
| O1 | C1 | C2 | 117.0° | 120.0° |
| C1 | C2 | H1 | 107.3° | 109.5° |
| C1 | C2 | H2 | 107.4° | 109.5° |
| C15 | C14 | C13 | 112.3° | 109.3° |
| C15 | C14 | H15 | 108.7° | 109.5° |
| C15 | C14 | H16 | 108.7° | 109.6° |
| C14 | C15 | H17 | 109.6° | 109.5° |
| C14 | C15 | H18 | 109.6° | 109.4° |
| C7 | C6 | C5 | 121.0° | 120.0° |
| C7 | C6 | H6 | 119.5° | 120.0° |
| C6 | C7 | H7 | 121.2° | 120.0° |
| C12 | N1 | C13 | 121.4° | 120.8° |
| N1 | C12 | O3 | 119.4° | 120.0° |
| N1 | C13 | C14 | 114.0° | 108.9° |
| N1 | C13 | H13 | 108.3° | 109.6° |
| N1 | C13 | H14 | 108.3° | 109.6° |
| C6 | C5 | H5 | 118.4° | 120.0° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| C14 | C13 | H13 | 108.3° | 109.6° |
| C14 | C13 | H14 | 108.4° | 109.6° |
| C13 | C14 | H15 | 108.7° | 109.5° |
| C13 | C14 | H16 | 108.8° | 109.5° |
| H27 | C22 | H28 | 109.5° | 109.5° |
| H27 | C22 | H29 | 109.5° | 109.5° |
| H28 | C22 | H29 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.4° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.6° |
| H15 | C14 | H16 | 109.5° | 109.4° |
| H17 | C15 | H18 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.5° |
| H25 | C21 | H26 | 109.4° | 109.4° |
| H21 | C17 | H22 | 109.5° | 109.7° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H36 | C29 | H37 | 109.5° | 109.4° |
| H3 | C3 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C24 | C23 | H32 | 179.9° | 180.0° |
| C24 | C31 | C30 | H38 | 180.0° | 179.4° |
| C31 | C24 | C23 | C25 | 0.2° | 0.0° |
| C24 | C31 | C30 | C29 | 180.0° | 179.7° |
| C24 | C31 | C30 | C27 | 0.3° | 0.9° |
| C31 | C24 | C23 | H31 | 179.7° | 179.7° |
| C23 | C24 | C31 | C30 | 0.3° | 0.6° |
| C24 | C23 | C25 | H31 | 179.9° | 179.7° |
| C24 | C23 | C25 | C27 | 0.0° | 0.3° |
| C24 | C23 | C25 | C33 | 179.9° | 179.7° |
| C23 | C24 | C31 | H38 | 179.7° | 180.0° |
| C31 | C30 | C29 | C27 | 179.8° | 179.4° |
| C31 | C30 | C27 | C25 | 0.1° | 0.6° |
| C31 | C30 | C29 | N4 | 106.2° | 100.6° |
| C31 | C30 | C27 | C26 | 179.9° | 179.4° |
| C30 | C31 | C24 | H32 | 179.7° | 179.4° |
| C31 | C30 | C29 | H36 | 132.6° | 139.4° |
| C31 | C30 | C29 | H37 | 15.0° | 19.3° |
| C23 | C25 | C27 | C30 | 0.0° | 0.0° |
| C23 | C25 | C27 | C33 | 179.9° | 179.9° |
| C23 | C25 | C27 | C26 | 180.0° | 180.0° |
| C23 | C25 | C33 | C32 | 179.8° | 179.9° |
| C23 | C25 | C33 | H40 | 0.3° | 0.1° |
| C25 | C23 | C24 | H32 | 179.8° | 180.0° |
| C29 | C30 | C27 | C25 | 179.9° | 179.9° |
| C30 | C29 | N4 | H36 | 121.1° | 120.0° |
| C30 | C29 | N4 | H37 | 121.3° | 120.0° |
| C29 | C30 | C27 | C26 | 0.2° | 0.0° |
| C30 | C29 | N4 | C20 | 108.0° | 180.0° |
| C30 | C29 | N4 | H35 | 72.2° | 0.0° |
| C30 | C29 | H36 | H37 | 116.3° | 120.1° |
| C29 | C30 | C31 | H38 | 0.0° | 0.4° |
| C30 | C27 | C25 | C26 | 179.9° | 179.9° |
| C30 | C27 | C25 | C33 | 179.9° | 180.0° |
| C27 | C30 | C29 | N4 | 73.5° | 80.0° |
| C30 | C27 | C26 | C28 | 179.9° | 179.9° |
| C30 | C27 | C26 | H33 | 0.1° | 0.1° |
| C27 | C30 | C29 | H36 | 47.6° | 40.0° |
| C27 | C30 | C29 | H37 | 165.2° | 160.0° |
| C27 | C30 | C31 | H38 | 179.8° | 179.7° |
| C27 | C25 | C33 | C32 | 0.3° | 0.0° |
| C25 | C27 | C26 | C28 | 0.0° | 0.1° |
| C25 | C27 | C26 | H33 | 180.0° | 179.9° |
| C27 | C25 | C33 | H40 | 179.6° | 180.0° |
| C27 | C25 | C23 | H31 | 179.8° | 180.0° |
| C33 | C25 | C27 | C26 | 0.2° | 0.1° |
| C25 | C33 | C32 | H40 | 179.9° | 180.0° |
| C25 | C33 | C32 | C28 | 0.4° | 0.0° |
| C25 | C33 | C32 | H39 | 179.7° | 180.0° |
| C33 | C25 | C23 | H31 | 0.1° | 0.0° |
| C29 | N4 | C20 | H35 | 179.9° | 180.0° |
| C29 | N4 | C20 | C19 | 179.4° | 180.0° |
| C29 | N4 | C20 | O5 | 0.6° | 0.1° |
| N4 | C29 | H36 | H37 | 116.2° | 119.9° |
| C27 | C26 | C28 | H33 | 180.0° | 179.8° |
| C27 | C26 | C28 | C32 | 0.0° | 0.1° |
| C27 | C26 | C28 | H34 | 180.0° | 180.0° |
| C33 | C32 | C28 | C26 | 0.2° | 0.0° |
| C33 | C32 | C28 | H39 | 180.0° | 180.0° |
| C33 | C32 | C28 | H34 | 179.8° | 180.0° |
| N4 | C20 | C19 | O5 | 178.8° | 179.9° |
| N4 | C20 | C19 | C21 | 99.3° | 60.0° |
| N4 | C20 | C19 | N3 | 146.9° | 180.0° |
| N4 | C20 | C19 | H24 | 21.2° | 59.9° |
| C20 | N4 | C29 | H36 | 13.1° | 59.9° |
| C20 | N4 | C29 | H37 | 130.7° | 60.0° |
| C26 | C28 | C32 | H34 | 180.0° | 179.9° |
| C26 | C28 | C32 | H39 | 179.8° | 180.0° |
| C32 | C28 | C26 | H33 | 180.0° | 179.9° |
| C28 | C32 | C33 | H40 | 179.6° | 180.0° |
| C22 | O4 | C21 | C19 | 123.8° | 180.0° |
| O4 | C22 | H27 | H28 | 120.0° | 120.0° |
| O4 | C22 | H27 | H29 | 120.0° | 120.0° |
| O4 | C22 | H28 | H29 | 119.9° | 120.0° |
| C22 | O4 | C21 | H25 | 3.8° | 59.9° |
| C22 | O4 | C21 | H26 | 116.2° | 60.0° |
| C20 | C19 | C21 | O4 | 120.7° | 55.0° |
| C20 | C19 | C21 | N3 | 117.6° | 120.0° |
| C20 | C19 | C21 | H24 | 120.3° | 120.0° |
| C20 | C19 | N3 | H24 | 124.5° | 120.0° |
| C20 | C19 | N3 | C18 | 103.5° | 155.1° |
| C20 | C19 | C21 | H25 | 0.7° | 175.0° |
| C20 | C19 | C21 | H26 | 119.3° | 65.0° |
| C20 | C19 | N3 | H30 | 76.4° | 25.0° |
| C19 | C20 | N4 | H35 | 0.7° | 0.0° |
| O5 | C20 | C19 | C21 | 81.9° | 120.1° |
| O5 | C20 | C19 | N3 | 31.9° | 0.1° |
| O5 | C20 | C19 | H24 | 157.6° | 120.0° |
| O5 | C20 | N4 | H35 | 179.6° | 179.9° |
| O4 | C21 | C19 | H25 | 120.0° | 120.0° |
| O4 | C21 | C19 | H26 | 120.0° | 120.0° |
| O4 | C21 | C19 | N3 | 121.7° | 65.0° |
| C21 | O4 | C22 | H27 | 180.0° | 180.0° |
| C21 | O4 | C22 | H28 | 60.0° | 60.0° |
| C21 | O4 | C22 | H29 | 60.0° | 60.0° |
| O4 | C21 | H25 | H26 | 120.1° | 120.0° |
| O4 | C21 | C19 | H24 | 0.4° | 175.0° |
| C21 | C19 | N3 | H24 | 120.8° | 120.0° |
| C21 | C19 | N3 | C18 | 141.7° | 85.0° |
| C19 | C21 | H25 | H26 | 120.1° | 120.0° |
| C21 | C19 | N3 | H30 | 38.3° | 95.0° |
| C19 | N3 | C18 | O2 | 2.4° | 0.0° |
| C19 | N3 | C18 | H30 | 180.0° | 180.0° |
| C19 | N3 | C18 | C10 | 178.0° | 180.0° |
| N3 | C19 | C21 | H25 | 118.4° | 55.0° |
| N3 | C19 | C21 | H26 | 1.7° | 175.0° |
| O2 | C18 | N3 | C10 | 179.6° | 180.0° |
| O2 | C18 | C10 | C11 | 96.7° | 120.0° |
| O2 | C18 | C10 | N2 | 29.9° | 0.0° |
| O2 | C18 | C10 | H10 | 149.9° | 120.0° |
| O2 | C18 | N3 | H30 | 177.6° | 180.0° |
| N3 | C18 | C10 | C11 | 83.7° | 59.9° |
| N3 | C18 | C10 | N2 | 149.7° | 180.0° |
| N3 | C18 | C10 | H10 | 29.7° | 60.0° |
| C18 | N3 | C19 | H24 | 21.0° | 35.0° |
| C18 | C10 | C11 | N2 | 126.7° | 120.0° |
| C18 | C10 | C11 | H10 | 113.8° | 120.0° |
| C18 | C10 | N2 | H10 | 119.7° | 120.0° |
| C18 | C10 | C11 | C12 | 179.3° | 174.4° |
| C18 | C10 | N2 | C1 | 74.6° | 81.7° |
| C18 | C10 | C11 | H11 | 57.8° | 65.7° |
| C18 | C10 | C11 | H12 | 59.2° | 54.3° |
| C10 | C18 | N3 | H30 | 2.0° | 0.0° |
| C18 | C10 | N2 | H23 | 105.4° | 98.3° |
| C8 | C9 | C4 | H9 | 180.0° | 179.5° |
| C9 | C8 | C7 | H8 | 180.0° | 179.8° |
| C8 | C9 | C4 | C3 | 180.0° | 179.7° |
| C8 | C9 | C4 | C5 | 0.1° | 0.6° |
| C9 | C8 | C7 | C6 | 0.1° | 0.3° |
| C9 | C8 | C7 | H7 | 179.8° | 179.8° |
| C4 | C9 | C8 | C7 | 0.2° | 0.5° |
| C9 | C4 | C3 | C5 | 179.9° | 179.7° |
| C9 | C4 | C3 | C2 | 173.1° | 90.3° |
| C9 | C4 | C5 | C6 | 0.0° | 0.3° |
| C9 | C4 | C3 | H3 | 51.7° | 149.7° |
| C9 | C4 | C3 | H4 | 65.6° | 29.7° |
| C9 | C4 | C5 | H5 | 179.9° | 179.8° |
| C4 | C9 | C8 | H8 | 179.8° | 179.7° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H6 | 179.9° | 180.0° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C4 | C3 | C2 | H3 | 121.3° | 119.9° |
| C4 | C3 | C2 | H4 | 121.3° | 120.0° |
| C4 | C3 | C2 | C1 | 150.8° | 179.9° |
| C3 | C4 | C5 | C6 | 179.9° | 180.0° |
| C4 | C3 | C2 | H1 | 29.6° | 60.0° |
| C4 | C3 | C2 | H2 | 87.9° | 60.0° |
| C4 | C3 | H3 | H4 | 115.8° | 120.0° |
| C3 | C4 | C5 | H5 | 0.0° | 0.1° |
| C3 | C4 | C9 | H9 | 0.0° | 0.3° |
| C2 | C3 | C4 | C5 | 7.1° | 90.0° |
| C3 | C2 | C1 | N2 | 110.6° | 179.7° |
| C3 | C2 | C1 | O1 | 68.9° | 0.1° |
| C3 | C2 | C1 | H1 | 121.2° | 120.0° |
| C3 | C2 | C1 | H2 | 121.2° | 120.0° |
| C3 | C2 | H1 | H2 | 116.1° | 120.0° |
| C2 | C3 | H3 | H4 | 115.8° | 120.0° |
| C17 | C16 | C15 | H19 | 120.5° | 119.9° |
| C17 | C16 | C15 | H20 | 120.5° | 120.0° |
| C16 | C17 | N1 | H21 | 120.8° | 119.8° |
| C16 | C17 | N1 | H22 | 120.8° | 119.9° |
| C17 | C16 | C15 | C14 | 53.2° | 61.3° |
| C16 | C17 | N1 | C12 | 134.2° | 126.4° |
| C16 | C17 | N1 | C13 | 48.1° | 53.5° |
| C17 | C16 | C15 | H17 | 66.8° | 178.6° |
| C17 | C16 | C15 | H18 | 173.0° | 58.6° |
| C17 | C16 | H19 | H20 | 118.5° | 120.1° |
| C16 | C17 | H21 | H22 | 117.5° | 120.4° |
| C15 | C16 | C17 | N1 | 51.9° | 54.7° |
| C16 | C15 | C14 | H17 | 119.9° | 120.0° |
| C16 | C15 | C14 | H18 | 119.9° | 120.0° |
| C16 | C15 | C14 | C13 | 54.4° | 61.3° |
| C16 | C15 | C14 | H15 | 174.8° | 58.6° |
| C16 | C15 | C14 | H16 | 66.0° | 178.6° |
| C16 | C15 | H17 | H18 | 120.3° | 120.0° |
| C15 | C16 | H19 | H20 | 118.4° | 120.1° |
| C15 | C16 | C17 | H21 | 172.7° | 174.4° |
| C15 | C16 | C17 | H22 | 68.9° | 65.2° |
| C17 | N1 | C12 | C11 | 1.1° | 180.0° |
| C17 | N1 | C12 | C13 | 177.5° | 179.9° |
| C17 | N1 | C12 | O3 | 178.6° | 0.1° |
| C17 | N1 | C13 | C14 | 49.1° | 53.5° |
| C17 | N1 | C13 | H13 | 169.7° | 66.4° |
| C17 | N1 | C13 | H14 | 71.6° | 173.4° |
| N1 | C17 | C16 | H19 | 172.4° | 65.3° |
| N1 | C17 | C16 | H20 | 68.6° | 174.6° |
| N1 | C17 | H21 | H22 | 117.5° | 120.3° |
| C11 | C10 | N2 | H10 | 118.9° | 120.0° |
| C10 | C11 | C12 | H11 | 121.5° | 119.9° |
| C10 | C11 | C12 | H12 | 121.5° | 120.1° |
| C11 | C10 | N2 | C1 | 164.0° | 158.3° |
| C10 | C11 | C12 | N1 | 120.7° | 174.7° |
| C10 | C11 | C12 | O3 | 59.1° | 5.4° |
| C10 | C11 | H11 | H12 | 115.3° | 120.0° |
| C11 | C10 | N2 | H23 | 16.0° | 21.7° |
| N2 | C10 | C11 | C12 | 52.6° | 65.6° |
| C10 | N2 | C1 | H23 | 180.0° | 180.0° |
| C10 | N2 | C1 | O1 | 0.5° | 4.8° |
| C10 | N2 | C1 | C2 | 180.0° | 174.8° |
| N2 | C10 | C11 | H11 | 68.8° | 54.3° |
| N2 | C10 | C11 | H12 | 174.1° | 174.4° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C4 | C5 | C6 | H5 | 179.9° | 179.9° |
| C5 | C4 | C3 | H3 | 128.4° | 30.0° |
| C5 | C4 | C3 | H4 | 114.2° | 150.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C5 | C4 | C9 | H9 | 179.9° | 180.0° |
| C11 | C12 | N1 | O3 | 179.8° | 179.9° |
| C11 | C12 | N1 | C13 | 178.6° | 0.2° |
| C12 | C11 | C10 | H10 | 66.9° | 54.5° |
| C12 | C11 | H11 | H12 | 115.2° | 120.0° |
| N2 | C1 | O1 | C2 | 179.6° | 179.7° |
| C1 | N2 | C10 | H10 | 45.1° | 38.3° |
| N2 | C1 | C2 | H1 | 128.2° | 59.7° |
| N2 | C1 | C2 | H2 | 10.6° | 60.3° |
| O1 | C1 | C2 | H1 | 52.3° | 120.0° |
| O1 | C1 | C2 | H2 | 169.9° | 120.0° |
| O1 | C1 | N2 | H23 | 179.5° | 175.1° |
| C1 | C2 | H1 | H2 | 116.2° | 120.0° |
| C2 | C1 | N2 | H23 | 0.0° | 5.2° |
| C1 | C2 | C3 | H3 | 87.9° | 60.0° |
| C1 | C2 | C3 | H4 | 29.5° | 60.0° |
| C15 | C14 | C13 | N1 | 54.0° | 54.7° |
| C15 | C14 | C13 | H15 | 120.4° | 119.9° |
| C15 | C14 | C13 | H16 | 120.4° | 120.1° |
| C15 | C14 | C13 | H13 | 174.6° | 65.2° |
| C15 | C14 | C13 | H14 | 66.7° | 174.5° |
| C15 | C14 | H15 | H16 | 118.7° | 120.1° |
| C14 | C15 | H17 | H18 | 120.2° | 119.9° |
| C14 | C15 | C16 | H19 | 173.7° | 58.6° |
| C14 | C15 | C16 | H20 | 67.3° | 178.7° |
| C7 | C6 | C5 | H6 | 179.9° | 180.0° |
| C7 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C12 | N1 | C13 | C14 | 133.1° | 126.3° |
| N1 | C12 | C11 | H11 | 0.8° | 54.8° |
| N1 | C12 | C11 | H12 | 117.7° | 65.2° |
| C12 | N1 | C13 | H13 | 12.4° | 113.7° |
| C12 | N1 | C13 | H14 | 106.2° | 6.5° |
| C12 | N1 | C17 | H21 | 13.4° | 6.5° |
| C12 | N1 | C17 | H22 | 105.0° | 113.8° |
| C13 | N1 | C12 | O3 | 1.2° | 179.9° |
| N1 | C13 | C14 | H13 | 120.7° | 119.9° |
| N1 | C13 | C14 | H14 | 120.7° | 119.8° |
| N1 | C13 | H13 | H14 | 117.9° | 120.2° |
| N1 | C13 | C14 | H15 | 174.4° | 65.2° |
| N1 | C13 | C14 | H16 | 66.4° | 174.8° |
| C13 | N1 | C17 | H21 | 168.9° | 173.3° |
| C13 | N1 | C17 | H22 | 72.7° | 66.3° |
| O3 | C12 | C11 | H11 | 179.5° | 125.3° |
| O3 | C12 | C11 | H12 | 62.5° | 114.7° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C14 | C13 | H13 | H14 | 118.0° | 120.3° |
| C13 | C14 | H15 | H16 | 118.7° | 120.1° |
| C13 | C14 | C15 | H17 | 65.5° | 178.6° |
| C13 | C14 | C15 | H18 | 174.3° | 58.6° |
| H27 | C22 | H28 | H29 | 120.0° | 120.0° |
| H10 | C10 | C11 | H11 | 171.6° | 174.4° |
| H10 | C10 | C11 | H12 | 54.6° | 65.6° |
| H10 | C10 | N2 | H23 | 134.9° | 141.7° |
| H33 | C26 | C28 | H34 | 0.0° | 0.2° |
| H13 | C13 | C14 | H15 | 65.0° | 174.9° |
| H13 | C13 | C14 | H16 | 54.2° | 54.8° |
| H14 | C13 | C14 | H15 | 53.7° | 54.6° |
| H14 | C13 | C14 | H16 | 172.9° | 65.4° |
| H15 | C14 | C15 | H17 | 54.9° | 61.4° |
| H15 | C14 | C15 | H18 | 65.3° | 178.6° |
| H16 | C14 | C15 | H17 | 174.1° | 58.6° |
| H16 | C14 | C15 | H18 | 53.9° | 61.4° |
| H17 | C15 | C16 | H19 | 53.8° | 61.4° |
| H17 | C15 | C16 | H20 | 172.8° | 58.7° |
| H18 | C15 | C16 | H19 | 66.4° | 178.6° |
| H18 | C15 | C16 | H20 | 52.6° | 61.3° |
| H19 | C16 | C17 | H21 | 66.8° | 54.5° |
| H19 | C16 | C17 | H22 | 51.6° | 174.9° |
| H20 | C16 | C17 | H21 | 52.2° | 65.6° |
| H20 | C16 | C17 | H22 | 170.6° | 54.8° |
| H25 | C21 | C19 | H24 | 119.6° | 65.0° |
| H26 | C21 | C19 | H24 | 120.4° | 54.9° |
| H39 | C32 | C33 | H40 | 0.4° | 0.0° |
| H39 | C32 | C28 | H34 | 0.2° | 0.0° |
| H31 | C23 | C24 | H32 | 0.4° | 0.3° |
| H32 | C24 | C31 | H38 | 0.3° | 0.0° |
| H1 | C2 | C3 | H3 | 151.0° | 179.9° |
| H1 | C2 | C3 | H4 | 91.7° | 60.0° |
| H2 | C2 | C3 | H3 | 33.4° | 60.0° |
| H2 | C2 | C3 | H4 | 150.8° | 180.0° |
| H30 | N3 | C19 | H24 | 159.1° | 145.0° |
| H35 | N4 | C29 | H36 | 166.7° | 120.1° |
| H35 | N4 | C29 | H37 | 49.1° | 120.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| H8 | C8 | C9 | H9 | 0.2° | 0.2° |
